CID 160728836

C78H94F4N24O14S12 — CID 160728836

IUPAC—
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cc1cccc(N)n1.Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2)n1.Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3sc(-c4cnc(C)nc4)nc32)n1.Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)n1.Cc1ncc(-c2nc3c(s2)c(C(N)=O)nn3CC(=O)O)cn1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C23H22FN9O3S.C16H22FN3O3.C12H10N6O3S.C11H14FN3O.C10H16FNO4.C6H8N2.S4.S3.S2.H2S/c1-11-4-3-5-16(28-11)29-22(36)15-6-14(24)9-32(15)17(34)10-33-21-19(18(31-33)20(25)35)37-23(30-21)13-7-26-12(2)27-8-13;1-10-6-5-7-13(18-10)19-14(21)12-8-11(17)9-20(12)15(22)23-16(2,3)4;1-5-14-2-6(3-15-5)12-16-11-9(22-12)8(10(13)21)17-18(11)4-7(19)20;1-7-3-2-4-10(14-7)15-11(16)9-5-8(12)6-13-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-5-3-2-4-6(7)8-5;1-3-4-2;1-3-2;1-2;/h3-5,7-8,14-15H,6,9-10H2,1-2H3,(H2,25,35)(H,28,29,36);5-7,11-12H,8-9H2,1-4H3,(H,18,19,21);2-3H,4H2,1H3,(H2,13,21)(H,19,20);2-4,8-9,13H,5-6H2,1H3,(H,14,15,16);6-7H,4-5H2,1-3H3,(H,13,14);2-4H,1H3,(H2,7,8);;;;1H2/t14-,15+;11-,12+;;8-,9+;6-,7+;;;;;/m11.11...../s1
InChIKeyRUBIWFGLSOKLTM-MVRYFOGOSA-N
MW2052.56 g/mol
LogP8.27
Rot. Bonds15

About CID 160728836

CID 160728836 (PubChem CID 160728836) has the molecular formula C78H94F4N24O14S12 and a molecular weight of 2052.56 g/mol.

Molecular Properties

Compound NameCID 160728836
PubChem CID160728836
Molecular FormulaC78H94F4N24O14S12
Molecular Weight2052.56 g/mol
Exact Mass2050.40
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cc1cccc(N)n1.Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2)n1.Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3sc(-c4cnc(C)nc4)nc32)n1.Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)n1.Cc1ncc(-c2nc3c(s2)c(C(N)=O)nn3CC(=O)O)cn1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C23H22FN9O3S.C16H22FN3O3.C12H10N6O3S.C11H14FN3O.C10H16FNO4.C6H8N2.S4.S3.S2.H2S/c1-11-4-3-5-16(28-11)29-22(36)15-6-14(24)9-32(15)17(34)10-33-21-19(18(31-33)20(25)35)37-23(30-21)13-7-26-12(2)27-8-13;1-10-6-5-7-13(18-10)19-14(21)12-8-11(17)9-20(12)15(22)23-16(2,3)4;1-5-14-2-6(3-15-5)12-16-11-9(22-12)8(10(13)21)17-18(11)4-7(19)20;1-7-3-2-4-10(14-7)15-11(16)9-5-8(12)6-13-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-5-3-2-4-6(7)8-5;1-3-4-2;1-3-2;1-2;/h3-5,7-8,14-15H,6,9-10H2,1-2H3,(H2,25,35)(H,28,29,36);5-7,11-12H,8-9H2,1-4H3,(H,18,19,21);2-3H,4H2,1H3,(H2,13,21)(H,19,20);2-4,8-9,13H,5-6H2,1H3,(H,14,15,16);6-7H,4-5H2,1-3H3,(H,13,14);2-4H,1H3,(H2,7,8);;;;1H2/t14-,15+;11-,12+;;8-,9+;6-,7+;;;;;/m11.11...../s1
InChIKeyRUBIWFGLSOKLTM-MVRYFOGOSA-N
XLogP8.27
TPSA530.06 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds15
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002052.56
LogP ≤ 58.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

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Related Compounds

[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid
CID 126615768
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
CID 161201491
CID 161201491
CID 159054099
CID 159054099
CID 160943848
CID 160943848
CID 159421287
CID 159421287
CID 158549479
CID 158549479
CID 161419303
CID 161419303
CID 162236938
CID 162236938
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980
CID 160855776
CID 160855776
3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride
CID 160852451

Frequently Asked Questions

What is the IUPAC name of CID 160728836?
The IUPAC name of CID 160728836 (CID 160728836) is not available.
What is the SMILES notation for CID 160728836?
The canonical SMILES for CID 160728836 is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cc1cccc(N)n1.Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2)n1.Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3sc(-c4cnc(C)nc4)nc32)n1.Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)n1.Cc1ncc(-c2nc3c(s2)c(C(N)=O)nn3CC(=O)O)cn1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 160728836?
The InChIKey is RUBIWFGLSOKLTM-MVRYFOGOSA-N. The full InChI is InChI=1S/C23H22FN9O3S.C16H22FN3O3.C12H10N6O3S.C11H14FN3O.C10H16FNO4.C6H8N2.S4.S3.S2.H2S/c1-11-4-3-5-16(28-11)29-22(36)15-6-14(24)9-32(15)17(34)10-33-21-19(18(31-33)20(25)35)37-23(30-21)13-7-26-12(2)27-8-13;1-10-6-5-7-13(18-10)19-14(21)12-8-11(17)9-20(12)15(22)23-16(2,3)4;1-5-14-2-6(3-15-5)12-16-11-9(22-12)8(10(13)21)17-18(11)4-7(19)20;1-7-3-2-4-10(14-7)15-11(16)9-5-8(12)6-13-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-5-3-2-4-6(7)8-5;1-3-4-2;1-3-2;1-2;/h3-5,7-8,14-15H,6,9-10H2,1-2H3,(H2,25,35)(H,28,29,36);5-7,11-12H,8-9H2,1-4H3,(H,18,19,21);2-3H,4H2,1H3,(H2,13,21)(H,19,20);2-4,8-9,13H,5-6H2,1H3,(H,14,15,16);6-7H,4-5H2,1-3H3,(H,13,14);2-4H,1H3,(H2,7,8);;;;1H2/t14-,15+;11-,12+;;8-,9+;6-,7+;;;;;/m11.11...../s1.
What are the key properties of CID 160728836?
CID 160728836 has a molecular weight of 2052.56 g/mol, XLogP of 8.27, 15 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160728836 is sourced from PubChem (CID 160728836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).